3-acetamido-4-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 275715
• Molecular Formular: C8H7ClFNO3S
• Molecular Mass: 251.6624832
• Monoisotopic Mass: 250.98191999
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)c(cc1)F)Cl
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClFNO3S/c1-5(12)11-8-4-6(15(9,13)14)2-3-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: QYHTYCODTAPJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetamido-4-fluorobenzenesulfonyl chloride
• Synonyms: 3-acetamido-4-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686235
• PubChem SID: 164331625
• PubChem CID: 22729868

CALCULATED PROPERTIES

• Acid pKa: 11.79111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.299961
• LogD (pH = 7.4): 1.2999444
• Log P: 1.2999611
• Molar Refractivity: 55.3316 cm^3
• Polarizability: 21.15914 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -1.01

Product Information

• Purity: 95%